[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate

C12H12F3NO4S — CID 134851775

IUPAC[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
SMILESC=C(C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-8(2)11(17)16(3)9-6-4-5-7-10(9)20-21(18,19)12(13,14)15/h4-7H,1H2,2-3H3
InChIKeyJZBDLZZWFUHTSS-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.45
Rot. Bonds4

About [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate

[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 134851775) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
PubChem CID134851775
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
SMILESC=C(C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-8(2)11(17)16(3)9-6-4-5-7-10(9)20-21(18,19)12(13,14)15/h4-7H,1H2,2-3H3
InChIKeyJZBDLZZWFUHTSS-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
CID 166437462
[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
CID 10885148
methyl-(2-methylsulfonyloxyphenyl)carbamic acid
CID 154249562
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[3-iodo-2-[methyl(phenyl)carbamoyl]phenyl] trifluoromethanesulfonate
CID 12023203
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
ethane;methyl 2-(3-deuterio-N-methylanilino)benzoate;methyl 2-(trifluoromethylsulfonyloxy)benzoate
CID 90713872
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
CID 139986439
[2-[benzyl-[2-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]cyclohexene-1-carbonyl]amino]phenyl] trifluoromethanesulfonate
CID 11614779

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate (CID 134851775) is [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate is C=C(C)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is JZBDLZZWFUHTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-8(2)11(17)16(3)9-6-4-5-7-10(9)20-21(18,19)12(13,14)15/h4-7H,1H2,2-3H3.
What are the key properties of [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate?
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 323.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134851775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).